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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-133.521994
Energy at 298.15K-133.527462
HF Energy-133.074210
Nuclear repulsion energy71.450578
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3745 3507 9.50      
2 A 3625 3395 8.28      
3 A 3363 3149 11.20      
4 A 3262 3055 6.67      
5 A 3250 3043 10.87      
6 A 1761 1649 96.23      
7 A 1690 1583 27.04      
8 A 1498 1403 2.51      
9 A 1367 1280 5.61      
10 A 1322 1238 26.43      
11 A 1101 1031 9.67      
12 A 1019 954 25.04      
13 A 981 919 1.73      
14 A 798 748 47.40      
15 A 764 716 165.57      
16 A 653 611 169.80      
17 A 470 440 4.15      
18 A 349 327 52.77      

Unscaled Zero Point Vibrational Energy (zpe) 15508.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 14523.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G**
ABC
1.87181 0.33402 0.28645

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.249 -0.200 0.018
C2 0.069 0.436 -0.000
N3 -1.190 -0.168 -0.097
H4 1.314 -1.279 0.028
H5 2.169 0.361 0.001
H6 0.032 1.519 -0.019
H7 -1.179 -1.151 0.139
H8 -1.909 0.310 0.425

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34062.44141.08131.07752.10632.60993.2242
C21.34061.39942.11972.10151.08362.02332.0267
N32.44141.39942.74183.40142.08441.01051.0090
H41.08132.11972.74181.84943.07812.49843.6149
H51.07752.10153.40141.84942.43083.67554.0999
H62.10631.08362.08443.07812.43082.93552.3292
H72.60992.02331.01052.49843.67552.93551.6576
H83.22422.02671.00903.61494.09992.32921.6576

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.989 C1 C2 H6 120.282
C2 C1 H4 121.776 C2 C1 H5 120.313
C2 N3 H7 113.201 C2 N3 H8 113.608
N3 C2 H6 113.562 H4 C1 H5 117.899
H7 N3 H8 110.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability